GENERAL INFO

Title: 000233554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.94581251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3051 -3.3007 2.4691 5.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8170 -159.2922 -150.9188 7.1759 4.6297 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1167.94580056 Eh
Zero-point correction 0.383111 Eh
Thermal correction to Energy 0.405348 Eh
Thermal correction to Enthalpy 0.406292 Eh
Thermal correction to Gibbs Free Energy 0.330577 Eh
Sum of electronic and zero-point Energies -1167.562690 Eh
Sum of electronic and thermal Energies -1167.540453 Eh
Sum of electronic and thermal Enthalpies -1167.539509 Eh
Sum of electronic and thermal Free Energies -1167.615224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1001 3.9477 1.6504 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3154 -158.7861 -151.5645 4.3646 -5.8291 2.0989

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